
The structural and electronic and magnetic properties of SrFeO_{n} (n = 2 2.5): a GGA+U study
Wu HaiPing(吴海平)a)b), Deng KaiMing(邓开明)a)b)y, Tan WeiShi(谭伟石), Xiao ChuanYun(肖传云), Hu FengLan(胡凤兰), and Li QunXiang(李群祥)
Chin. Phys. B, 2009, 18 (11):
50085014.
DOI: 10.1088/16741056/18/11/065
Using densityfunctional calculations within the generalized gradient approximation (GGA)+U framework, we investigate the structural, electronic, and magnetic properties of the ground states of SrFeO_{n} (n = 2 and 2.5). The magnetism calculations show that the ground states of both SrFeO_{2} and SrFeO_{2.5} have G type antiferromagnetic ordering, with indirect band gaps of 0.89 and 0.79 eV, respectively. The electronic structure calculations demonstrate that Fe cations are in the highspin state of $\left( d _{z^{2}}\right)^{2}\left( d _{x z}, d _{y z}\right)^{2}\left( d _{x y}\right)^{1}\left( d _{x^{2}y^{2}}\right)^{1}(S=2)$, unlike the previous prediction of $\left( d _{x z}, d _{y z}\right)^{3}\left( d _{x y}\right)^{1}\left( d _{z^{2}}\right)^{1}\left( d _{x^{2}y^{2}}\right)^{1}(S=2)$ for SrFeO_{2}, and in the highspin state of $\left( d _{x y}, d _{x z}, d _{y z}, d _{x^{2}y^{2}}, d _{z^{2}}\right)^{5}(S=5 / 2)$ for SrFeO_{2.5}.
